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Compound Detail

CHEMBL100819

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CN(CCOCCNC(=S)NC(=O)c1ccc2c(c1)-c1ccccc1C2=O)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100819
Phase Preclinical
Structure Type MOL
InChI Key XSNGHMYVAVSAGU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
3.65
ALogP
5
HBA
2
HBD
70.7
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27N3O3S
MW 473.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 30.0 nM 7.52 In vitro inhibitory effect on rat Acetylcholinesterase 7636858

Literature References

PubMed DOI Target Context # Activities
7636858 10.1021/jm00015a020 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine